2-hydroxy-5-methoxy-3-(thiophen-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione

C12H10O4S — CID 619544

IUPAC2-hydroxy-5-methoxy-3-(thiophen-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(Cc2cccs2)C1=O
InChIInChI=1S/C12H10O4S/c1-16-10-6-9(13)11(14)8(12(10)15)5-7-3-2-4-17-7/h2-4,6,14H,5H2,1H3
InChIKeyRTSLDCILHRFDTL-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.78
Rot. Bonds3

About 2-hydroxy-5-methoxy-3-(thiophen-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione

2-hydroxy-5-methoxy-3-(thiophen-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 619544) has the molecular formula C12H10O4S and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-hydroxy-5-methoxy-3-(thiophen-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-5-methoxy-3-(thiophen-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID619544
Molecular FormulaC12H10O4S
Molecular Weight250.27 g/mol
Exact Mass250.03
IUPAC Name2-hydroxy-5-methoxy-3-(thiophen-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(Cc2cccs2)C1=O
InChIInChI=1S/C12H10O4S/c1-16-10-6-9(13)11(14)8(12(10)15)5-7-3-2-4-17-7/h2-4,6,14H,5H2,1H3
InChIKeyRTSLDCILHRFDTL-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione
CID 166154010
1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059871
methyl 3-oxo-4-thiophen-2-ylbutanoate
CID 165358561
5-methoxy-4-(methylamino)-3-(1-thiophen-2-ylethyl)cyclohexa-3,5-diene-1,2-dione
CID 11011295
2-(methoxymethyl)thiophene
CID 10240820
1-(4-methoxyphenyl)-3-thiophen-2-ylpropan-1-one
CID 63774976
4-(thiophen-2-ylmethyl)phenol
CID 605440
2-hydroxyacetic acid;2-(thiophen-2-ylmethyl)thiophene
CID 22416732
4-hydroxy-5-(thiophen-2-ylmethyl)-1,3-dihydroimidazol-2-one
CID 54078023
2-[(3,4-dimethoxyphenyl)methyl]thiophene
CID 175110025
3-(thiophen-2-ylmethyl)cyclohex-2-en-1-one
CID 65171588
O-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate
CID 173450161

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methoxy-3-(thiophen-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hydroxy-5-methoxy-3-(thiophen-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione (CID 619544) is 2-hydroxy-5-methoxy-3-(thiophen-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hydroxy-5-methoxy-3-(thiophen-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hydroxy-5-methoxy-3-(thiophen-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(O)=C(Cc2cccs2)C1=O.
What is the InChIKey of 2-hydroxy-5-methoxy-3-(thiophen-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is RTSLDCILHRFDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S/c1-16-10-6-9(13)11(14)8(12(10)15)5-7-3-2-4-17-7/h2-4,6,14H,5H2,1H3.
What are the key properties of 2-hydroxy-5-methoxy-3-(thiophen-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione?
2-hydroxy-5-methoxy-3-(thiophen-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 250.27 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methoxy-3-(thiophen-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 619544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).